ID: ALA4555204

Max Phase: Preclinical

Molecular Formula: C26H26ClFN4O2

Molecular Weight: 480.97

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(F)cc5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C26H26ClFN4O2/c1-33-24-13-25(34-2)22(27)12-21(24)23-16-32-10-8-20(11-26(32)30-23)31-9-7-19(15-31)29-14-17-3-5-18(28)6-4-17/h3-6,8,10-13,16,19,29H,7,9,14-15H2,1-2H3/t19-/m0/s1

Standard InChI Key:  UYXHVQDICAOGJV-IBGZPJMESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 480.97

Molecular Weight (Monoisotopic): 480.1728

AlogP: 5.18

#Rotatable Bonds: 7

Polar Surface Area: 51.03

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.86

CX LogP: 4.64

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.61

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data